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Here we report a series of classical molecular dynamics simulations for the icosahedral Au nanoparticles with four different diameters of 1.0, 1.4, 1.8, and 2.3 nm in 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF₄]) room-temperature ionic liquid (RTIL). Our simulation results reveal for the first time a size-dependent stabilization mechanism of the Au nanoparticles in the [bmim][BF₄] RTIL, which may help to clarify the relevant debate on the stabilization mechanism from various experimental observations. By comparison, the alkyl chains in the [bmim]⁺ cations are found to dominate the stabilization of the smallest Au₁₃ nanoparticle in the RTIL while the imidazolium rings should be mainly responsible for the stabilization of other larger nanoparticles in the RTIL. Compared to the [bmim]⁺ cations, the [BF₄]⁻ anions are found to have an indirect influence on stabilizing the Au nanoparticles in the RTIL because of …